Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
And now updated to include the patches... On 03/01/2017 09:26 PM, Åke Sandgren wrote: > PR 4232, please take a look > > On 03/01/2017 08:56 PM, Siddiqui, Shahzeb wrote: >> Please fire away! >> >> -Original Message- >> From: easybuild-requ...@lists.ugent.be >> [mailto:easybuild-requ...@li

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
PR 4232, please take a look On 03/01/2017 08:56 PM, Siddiqui, Shahzeb wrote: > Please fire away! > > -Original Message- > From: easybuild-requ...@lists.ugent.be > [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Åke Sandgren > Sent: Wednesday, March 1, 2017 2:54 PM > To: easybuild@

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Vanzo, Davide
Shahzeb, the fosscuda toolchain is still a work in progress and no PR have been released yet. Hopefully I will get something working in the next months. -- Davide Vanzo, PhD Application Developer Adjunct Assistant Professor of Chemical and Biomolecular Engineering Advanced Computing Center for Re

RE: [easybuild] GROMACS with gpu support

2017-03-01 Thread Siddiqui, Shahzeb
This might be a dumb question, I don’t see a foss toolchain, the only closest one is goolfc which uses gompic toolchain. Which toolchain should we use? From: easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Vanzo, Davide Sent: Wednesday, March 1, 2017 2:48

RE: [easybuild] GROMACS with gpu support

2017-03-01 Thread Siddiqui, Shahzeb
Please fire away! -Original Message- From: easybuild-requ...@lists.ugent.be [mailto:easybuild-requ...@lists.ugent.be] On Behalf Of Åke Sandgren Sent: Wednesday, March 1, 2017 2:54 PM To: easybuild@lists.ugent.be Cc: Oliver Stueker Subject: Re: [easybuild] GROMACS with gpu support I have

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Åke Sandgren
I have a easyconfig for GROMACS 2016 with the goolfc toolchain (CUDA) I keep forgetting to PR it. It's been in production for a couple of month now. Do you want me to PR it? On 03/01/2017 08:47 PM, Vanzo, Davide wrote: > Maxime and Oliver, > since GROMACS with GPU acceleration is in my software

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Vanzo, Davide
Maxime and Oliver, since GROMACS with GPU acceleration is in my software list for the fosscuda toolchain I will be working on, I would be interested in sharing the pain if somebody is already working on it. -- Davide Vanzo, PhD Application Developer Adjunct Assistant Professor of Chemical and Bi

Re: [easybuild] GROMACS with gpu support

2017-03-01 Thread Maxime Boissonneault
Hi Shahzeb, I am putting you in contact with my colleague Oliver Stueker. He is actually working to modify the recipe for GROMACS GPU. Maybe he can help. Maxime On 17-03-01 14:38, Siddiqui, Shahzeb wrote: Hello, I am curious how I would build GROMACS with GPU support, I only see GROMACS bu

[easybuild] GROMACS with gpu support

2017-03-01 Thread Siddiqui, Shahzeb
Hello, I am curious how I would build GROMACS with GPU support, I only see GROMACS build with multithreaded and hybrid approach. I notice this is just a tweak to toolchainopts that sets whether to build with openmp and mpi. This seems fine, but not sure how I would build with cuda. Do I need t

Re: [easybuild] Dependency over modaltsoftname

2017-03-01 Thread Bart Oldeman
Hi Kenneth, we still (even with the naming being completely consistent) had a little sanity check bug here: --- a/easybuild/framework/easyconfig/easyconfig.py +++ b/easybuild/framework/easyconfig/easyconfig.py @@ -1668,7 +1668,8 @@ class ActiveMNS(object): self.log.debug("Obtained valid s

Re: [easybuild] Dependency over modaltsoftname

2017-03-01 Thread Kenneth Hoste
On 28/02/2017 22:17, Bart Oldeman wrote: Hi, I figured it out. There is a strict naming in easyconfig names for dependencies we have to adhere to: name-version-toolchain-versionsuffix. So the dep is of the form: ('HDF5', '1.8.18', '-serial', ('iccifort', '2016.4.258')) (the toolchain can be

Re: [easybuild] next EasyBuild conf call: Wed Mar 1st 2017, 5pm CET

2017-03-01 Thread Kenneth Hoste
notes are available at https://github.com/hpcugent/easybuild/wiki/Conference-call-notes-20170301 next conf call is planned for Wed March 15th, see also https://plus.google.com/events/c1f3gt69hoashfluir48htdsols On 28/02/2017 20:00, Kenneth Hoste wrote: Dear EasyBuilders, The next EasyBuild

Re: [easybuild] What does "pic:True" do for a toolchain ?

2017-03-01 Thread Maxime Boissonneault
Thanks Alan, This explains that. We'll look into using the gcc/system toolchain. Maxime On 17-03-01 09:59, Alan O'Cais wrote: Afraid so, the toolchainopts do nothing for the dummy toolchain since EasyBuild doesn't "know" anything about the options dummy an accept. If you want to wrap the syst

[easybuild] What does "pic:True" do for a toolchain ?

2017-03-01 Thread Maxime Boissonneault
Hi, What does "pic:True" do for a toolchain ? I would have expected it to enable -fPIC and -DPIC flags. However, I just tried installing JasPer-1.900.1 with the dummy-dummy toolchain, and the flags were not there (and a futher build of GDAL failed because the symbols did not have PIC). I di

Re: [easybuild] What does "pic:True" do for a toolchain ?

2017-03-01 Thread Alan O'Cais
Afraid so, the toolchainopts do nothing for the dummy toolchain since EasyBuild doesn't "know" anything about the options dummy an accept. If you want to wrap the system compiler properly, you should probable use GCC/system (see https://github.com/hpcugent/easybuild-easyconfigs/blob/master/easy